Information card for entry 4034813

Structure parameters

• Formula: C43 H54 N4 O9
• Calculated formula: C43 H54 N4 O9
• SMILES: O=C(OC)C1=CN2[C@H](c3[nH]c4c(c3CC2)cccc4)C[C@H]1C(=C\C)/C=C(/C1=N[C@H]2C[C@@]3(C(=O)N(OC)c4c3cccc4)[C@@H]3OC[C@H]2[C@H]1[C@H]3O)C.OC.OC.OC
• Title of publication: Gelsecorydines A-E, Five Gelsedine-Corynanthe-Type Bisindole Alkaloids from the Fruits of Gelsemium elegans.
• Authors of publication: Li, Ni-Ping; Liu, Miao; Huang, Xiao-Jun; Gong, Xue-Ying; Zhang, Wei; Cheng, Min-Jing; Ye, Wen-Cai; Wang, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5707 - 5714
• a: 11.0791 ± 0.0001 Å
• b: 11.8232 ± 0.0001 Å
• c: 31.0969 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4073.4 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No